GENERAL INFO

Title: Dimpropyridaz_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348963
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N5O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -972.842187600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 1.4408 1.7013 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298

JOB |

Energies

Energy Value Units
SCF Done: -972.842187600 Eh
Zero-point correction 0.379295 Eh
Thermal correction to Energy 0.401291 Eh
Thermal correction to Enthalpy 0.402236 Eh
Thermal correction to Gibbs Free Energy 0.328076 Eh
Sum of electronic and zero-point Energies -972.462892 Eh
Sum of electronic and thermal Energies -972.440896 Eh
Sum of electronic and thermal Enthalpies -972.439952 Eh
Sum of electronic and thermal Free Energies -972.514111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 1.4408 1.7013 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298

JOB |

Energies

Energy Value Units
SCF Done: -972.842187600 Eh

Energy Value Units
HF -972.8421876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 1.4408 1.7013 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298

JOB |

Energies

Energy Value Units
SCF Done: -972.842187600 Eh

Energy Value Units
HF -972.8421876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 1.4408 1.7013 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1617 -181.9555 -124.1580 -3.8479 -4.1824 -9.1298

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -972.906706961 Eh

Energy Value Units
HF -972.906707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3864 1.4758 1.7236 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0911 -180.8218 -123.9370 -3.6152 -3.9780 -8.9884

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